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PUBCHEM-ZINC03801406

 MMsINC code: MMs03076694
Type: Neutral
Formula: C13H20N6O2S
SMILES:   S1C(CO)C(O)CC1n1c2nc(nc(NC(C)C)c2nc1)N
InChI:   InChI=1/C13H20N6O2S/c1-6(2)16-11-10-12(18-13(14)17-11)19(5-15-10)9-3-7(21)8(4-20)22-9/h5-9,20-21H,3-4H2,1-2H3,(H3,14,16,17,18)/t7-,8+,9+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.4503 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 324.409 g/mol  logS: -3.26885  SlogP: 0.6816  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.063216  Sterimol/B1: 2.76879  Sterimol/B2: 4.79095  Sterimol/B3: 4.81511
  Sterimol/B4: 5.28763  Sterimol/L: 15.1279 
 
 Surface and Volume Properties
  Accessible surface: 550.346  Positive charged surface: 428.587  Negative charged surface: 121.759  Volume: 293.125
  Hydrophobic surface: 285.834  Hydrophilic surface: 264.512
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.